def _test_exch_de_bcci(self):
path = os.path.join(self.PATH, "i-s/bcci/CrC")
pickle = os.path.join(path, 'cluster.pickle')
print("A3C -.678871E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A3C').get_energy() - 9614.98293)
bcci = SubLattXtal.from_pickle_ecis(
30, pickle, BcciOctaSite, arrange='random', conc=(0.1,0.1))
bcci.cell[0,0,0,7] = 1
# print(bcci.get_energy())
print(bcci.get_energy())
with Benchmarker(width=20, loop=10) as bench:
@bench("get_energy")
def _(bm): #pylint: disable=W0613,C0111
bcci.get_exchange_de(np.array([0,0,0,0]), np.array([0,0,0,0]))
@bench("get_energy2")
def __(bm): #pylint: disable=W0613,C0111
bcci.get_exchange_de2(np.array([0,0,0,0]), np.array([0,0,0,0]))
return
for i in range(10):
s_or_i = np.random.choice([0, 1], 1)[0]
print(['sub', 'int'][s_or_i])
s0 = [bcci.cell[:, :, :, 0:2] == 0,
bcci.cell[:, :, :, 2:] == 0][s_or_i]
select_s0 = np.random.choice(range((s0).sum()), 1, replace=False)
site_s0 = ((np.array(np.where(s0)))[:, select_s0[0]] +
np.array([0,0,0,s_or_i*2]))
s1 = [bcci.cell[:, :, :, 0:2] == 1,
bcci.cell[:, :, :, 2:] == 1][s_or_i]
select_s1 = np.random.choice(range((s1).sum()), 1, replace=False)
site_s1 = ((np.array(np.where(s1)))[:, select_s1[0]] +
np.array([0,0,0,s_or_i*2]))
de = bcci.get_exchange_de2(site_s0, site_s1)
e0 = bcci.get_energy()
bcci.cell[tuple(site_s0.T)] = 1
bcci.cell[tuple(site_s1.T)] = 0
e1 = bcci.get_energy()
print((de - (e1-e0)*bcci.size**3*8) ** 2 < 1e-16)
def _test_mc_bcci(self):
path = os.path.join(self.PATH, "i-s/bcci/TiC_spin_r_R6N4")
path = os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str")
CEMParser02.from_dirc_bcci(path, BcciOctaSite)
CrC = SubLattXtal.from_pickle_ecis(
5, os.path.join(path, 'cluster.pickle'),
BcciOctaSite, arrange='random', conc=(0.1, 0.1))
# CrC = SubLattXtal(2, out, BcciOctaSite, arrange='A3C', conc=(0.1, 0.1))
CrC.make_poscar(os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str/POSCAR_init"), 1, 1)
mc = MonteCarlo(CrC, T=1000)
e = mc.loop_bcci_micro_single(1)
CrC.make_poscar(os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str/POSCAR"), 1, 1)
print(e)
def _test_bcci3(self):
path = os.path.join(self.PATH, "i-s/bcci/TiC_spin_r_R6N4")
path = os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str")
clus = CEMParser.parse_logtxt_bcci(os.path.join(path, 'log.txt'))
# print(clus[2])
# CEMParser.symm_cubic_bcci(clus[0], BcciOctaSite)
clusters = []
for c in clus:
clusters.append(CEMParser.symm_cubic_bcci(c, BcciOctaSite))
ecis = CEMParser.parse_ecitxt(os.path.join(path, 'eci.txt'))
out = {}
for label in ['C', 'A1', 'A2', 'A3']:
tmp_clus = []
tmp_ecis = []
for i in sorted(ecis.keys()):
if clusters[i][label]:
tmp_clus.append(
np.array([[BcciOctaSite.conv_site2idex(site)
for site in cluster]
for cluster in clusters[i][label]]))
tmp_ecis.append(ecis[i])
out.update({label:[tmp_clus, tmp_ecis]})
# print(out['C'])
print(SubLattXtal(1, out, BcciOctaSite, arrange='A3C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A2C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A1C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='BCC_u').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A3D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A2D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A1D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='BCC_d').get_energy() - 7962.21404)
print(SubLattXtal(4, out, BcciOctaSite, arrange='ACD').get_energy() - 7962.21404)
CrC = SubLattXtal(4, out, BcciOctaSite, arrange='BCC_u')
CrC.cell[0,0,0,2] = 1
CrC.cell[0,0,0,0] = 0
crc1 = CrC.get_energy()
CrC.cell[0,0,0,2] = 0
CrC.cell[2,2,2,7] = 1
crc2 = CrC.get_energy()
print((crc1 - crc2)*4**3*8)
def _test_bcci(self):
path = os.path.join(self.PATH, "i-s/bcci/CrC")
# clus = CEMParser.parse_logtxt_bcci(os.path.join(path, 'log.txt'))
# # print(clus[2])
# # CEMParser.symm_cubic_bcci(clus[0], BcciOctaSite)
# clusters = []
# for c in clus:
# clusters.append(CEMParser.symm_cubic_bcci(c, BcciOctaSite))
# ecis = CEMParser.parse_ecitxt(os.path.join(path, 'eci.txt'))
# out = {}
# for label in ['C', 'A1', 'A2', 'A3']:
# tmp_clus = []
# tmp_ecis = []
# for i in sorted(ecis.keys()):
# if clusters[i][label]:
# tmp_clus.append(
# np.array([[BcciOctaSite.conv_site2idx(site)
# for site in cluster]
# for cluster in clusters[i][label]]))
# tmp_ecis.append(ecis[i])
# out.update({label:[tmp_clus, tmp_ecis]})
# print(out['C'])
# CEMParser02.from_dirc_bcci(path, BcciOctaSite)
# CrC = SubLattXtal.from_pickle_ecis(
# 5, os.path.join(path, 'cluster.pickle'),
# BcciOctaSite, arrange='random', conc=(0.1, 0.1))
pickle = os.path.join(path, 'cluster.pickle')
print("A3C -.678871E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A3C').get_energy() - 9614.98293)
print("A2C -.685326E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A2C').get_energy() - 9614.98293)
print("A1C -.734503E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A1C').get_energy() - 9614.98293)
print("BCC_C -.829233E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='BCC_u').get_energy() - 9614.98293)
print("A3D -.705443E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A3D').get_energy() - 9614.98293)
print("A2D -.723986E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A2D').get_energy() - 9614.98293)
print("A1D -.832914E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='A1D').get_energy() - 9614.98293)
print("BCC_D -.961498E+04")
print(SubLattXtal.from_pickle_ecis(
1, pickle, BcciOctaSite, arrange='BCC_d').get_energy() - 9614.98293)
# print("ACD")
# print(SubLattXtal.from_pickle_ecis(
# 4, pickle, BcciOctaSite, arrange='ACD').get_energy() - 9614.98293)
CrC = SubLattXtal.from_pickle_ecis(
4, pickle, BcciOctaSite, arrange='BCC_u')
CrC.cell[0,0,0,2] = 1
CrC.cell[0,0,0,0] = 0
crc1 = CrC.get_energy()
CrC.cell[0,0,0,2] = 0
CrC.cell[2,2,2,2] = 1
crc2 = CrC.get_energy()
print((crc1 - crc2)*4**3*8)
